1-bromo-2-chlorobenzene

• ChemBase ID: 69951
• Molecular Formular: C6H4BrCl
• Molecular Mass: 191.45296
• Monoisotopic Mass: 189.91848981
• SMILES: c1(c(cccc1)Cl)Br
• Canonical SMILES: Clc1ccccc1Br
• InChI: InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: QBELEDRHMPMKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chlorobenzene
• IUPAC Traditional name: 2-bromochlorobenzene
• Synonyms: 1-Bromo-2-chlorobenzene; 1-Bromo-2-chlorobenzene; 2-Chlorobromobenzene 99%; 1-Bromo-2-chlorobenzene; 2-Bromochlorobenzene; 1-溴-2-氯苯

Database IDs

• CAS Number: 694-80-4
• EC Number: 211-775-1
• MDL Number: MFCD00000532
• Beilstein Number: 1855303
• PubChem SID: 24867804; 162035676; 24891892
• PubChem CID: 12754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.346043
• LogD (pH = 7.4): 3.346043
• Log P: 3.346043
• Molar Refractivity: 38.4856 cm^3
• Polarizability: 15.077807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C; -13°C
• Boiling Point: 203-205°C; 203-205°C; 204 °C(lit.)
• Flash Point: 195.8 °F; 79°C; 79°C(174°F); 91 °C
• Density: 1.638 g/mL at 25 °C(lit.); 1.649
• Refractive Index: 1.5815; n20/D 1.582(lit.)
• Hydrophobicity(logP): 3.578

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%; 99%
• Grade: analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: BrC6H4Cl

DETAILS

Sigma Aldrich - B60401

Packaging
10, 100 g in glass bottle

REFERENCES

• Lithiation with LDA occurs ortho to the chlorine atom; subsequent reaction with electrophiles provides access to mixed dihalo derivatives such as 3-bromo-2-chlorobenzoic acid: Tetrahedron Lett., 36, 881 (1995).